S-(3-nitrosopropyl) N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamothioate

C22H31ClN4O2S — CID 145307316

IUPACS-(3-nitrosopropyl) N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamothioate
SMILESCCN(CC)CCCC(C)N(C(=O)SCCCN=O)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H31ClN4O2S/c1-4-26(5-2)14-6-8-17(3)27(22(28)30-15-7-12-25-29)21-11-13-24-20-16-18(23)9-10-19(20)21/h9-11,13,16-17H,4-8,12,14-15H2,1-3H3
InChIKeyUTHFOOWVPDVEFG-UHFFFAOYSA-N
MW451.04 g/mol
LogP6.21
Rot. Bonds12

About S-(3-nitrosopropyl) N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamothioate

S-(3-nitrosopropyl) N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamothioate (PubChem CID 145307316) has the molecular formula C22H31ClN4O2S and a molecular weight of 451.04 g/mol. Its IUPAC name is S-(3-nitrosopropyl) N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamothioate.

Molecular Properties

Compound NameS-(3-nitrosopropyl) N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamothioate
PubChem CID145307316
Molecular FormulaC22H31ClN4O2S
Molecular Weight451.04 g/mol
Exact Mass450.19
IUPAC NameS-(3-nitrosopropyl) N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamothioate
SMILESCCN(CC)CCCC(C)N(C(=O)SCCCN=O)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H31ClN4O2S/c1-4-26(5-2)14-6-8-17(3)27(22(28)30-15-7-12-25-29)21-11-13-24-20-16-18(23)9-10-19(20)21/h9-11,13,16-17H,4-8,12,14-15H2,1-3H3
InChIKeyUTHFOOWVPDVEFG-UHFFFAOYSA-N
XLogP6.21
TPSA65.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.04
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate
CID 145307333
[1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid
CID 129120656
5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamic acid
CID 67124691
[3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid
CID 129120630
[[6-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxyhexanoylamino]-phosphonomethyl]phosphonic acid
CID 129120673
butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 69171566
2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid
CID 129120621
[6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid
CID 157226755
N-(7-chloroquinolin-4-yl)-N-[2-(diethylamino)ethyl]propanamide
CID 20753586
CID 134081808
CID 134081808
[dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate
CID 145307328
[3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane
CID 145307359

Frequently Asked Questions

What is the IUPAC name of S-(3-nitrosopropyl) N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamothioate?
The IUPAC name of S-(3-nitrosopropyl) N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamothioate (CID 145307316) is S-(3-nitrosopropyl) N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamothioate.
What is the SMILES notation for S-(3-nitrosopropyl) N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamothioate?
The canonical SMILES for S-(3-nitrosopropyl) N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamothioate is CCN(CC)CCCC(C)N(C(=O)SCCCN=O)c1ccnc2cc(Cl)ccc12.
What is the InChIKey of S-(3-nitrosopropyl) N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamothioate?
The InChIKey is UTHFOOWVPDVEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2S/c1-4-26(5-2)14-6-8-17(3)27(22(28)30-15-7-12-25-29)21-11-13-24-20-16-18(23)9-10-19(20)21/h9-11,13,16-17H,4-8,12,14-15H2,1-3H3.
What are the key properties of S-(3-nitrosopropyl) N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamothioate?
S-(3-nitrosopropyl) N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamothioate has a molecular weight of 451.04 g/mol, XLogP of 6.21, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-nitrosopropyl) N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamothioate is sourced from PubChem (CID 145307316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).